LAMMPS (7 Aug 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:93) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:93) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 3.61496 3.61496 3.61496 Created orthogonal box = (0 -58.7397 0) to (11.9895 58.7397 8.85481) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.44976 5.33965 5.9032 Created 530 atoms create_atoms CPU = 0.000366211 secs 530 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.44976 5.33965 5.9032 Created 530 atoms create_atoms CPU = 0.000255823 secs 530 atoms in group lower Displacing atoms ... System init for delete_atoms ... Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.71575 ghost atom cutoff = 7.71575 binsize = 3.85788, bins = 4 31 3 2 neighbor lists, perpetual/occasional/extra = 1 1 0 (1) command delete_atoms, occasional attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair kim, perpetual attributes: full, newton off, cut 7.71575 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 13 atoms, new total = 1047 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:168) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.71575 ghost atom cutoff = 7.71575 binsize = 3.85788, bins = 4 31 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.71575 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 0 Per MPI rank memory allocation (min/avg/max) = 5.093 | 5.093 | 5.093 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3675.1698 0 -3675.1698 3511.7147 76 0 -3696.717 0 -3696.717 -2905.2015 Loop time of 0.550899 on 1 procs for 76 steps with 1047 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3675.1697973 -3696.71335244 -3696.71698777 Force two-norm initial, final = 33.3071 0.190205 Force max component initial, final = 8.26373 0.0324632 Final line search alpha, max atom move = 1 0.0324632 Iterations, force evaluations = 76 135 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53296 | 0.53296 | 0.53296 | 0.0 | 96.74 Neigh | 0.0087371 | 0.0087371 | 0.0087371 | 0.0 | 1.59 Comm | 0.0055115 | 0.0055115 | 0.0055115 | 0.0 | 1.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003687 | | | 0.67 Nlocal: 1047 ave 1047 max 1047 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6417 ave 6417 max 6417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 179150 ave 179150 max 179150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 179150 Ave neighs/atom = 171.108 Neighbor list builds = 2 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 76 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.1 | 5.1 | 5.1 Mbytes Step Temp E_pair E_mol TotEng Press Volume 76 0 -3696.717 0 -3696.717 -2905.2015 12472.135 78 0 -3696.7499 0 -3696.7499 238.84863 12443.784 Loop time of 0.018662 on 1 procs for 2 steps with 1047 atoms 107.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3696.71698777 -3696.74758409 -3696.74990054 Force two-norm initial, final = 37.2961 3.45001 Force max component initial, final = 29.9161 3.37922 Final line search alpha, max atom move = 0.000119335 0.00040326 Iterations, force evaluations = 2 3 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017972 | 0.017972 | 0.017972 | 0.0 | 96.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00017619 | 0.00017619 | 0.00017619 | 0.0 | 0.94 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0005138 | | | 2.75 Nlocal: 1047 ave 1047 max 1047 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6640 ave 6640 max 6640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 179834 ave 179834 max 179834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 179834 Ave neighs/atom = 171.761 Neighbor list builds = 0 Dangerous builds = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.71575 ghost atom cutoff = 7.71575 binsize = 3.85788, bins = 4 31 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.71575 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) compute centro/atom, occasional attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (3) compute pair/local, occasional attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d/newton bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.238 | 5.238 | 5.238 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3696.7499 0 -3696.7499 238.84863 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1047 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 1047 ave 1047 max 1047 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6643 ave 6643 max 6643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 180054 ave 180054 max 180054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 180054 Ave neighs/atom = 171.971 Neighbor list builds = 0 Dangerous builds = 0 Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.238 | 5.238 | 5.238 Mbytes Step v_pe_metal c_particle_engsum v_lx_metal v_ly_metal v_lz_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_mindist_metal v_csymsum_metal 0 -3696.7499 -3696.7499 11.972154 117.47949 8.8474495 238.84863 238.84863 -85.629656 367.45183 434.72372 2.2957237 472.28285 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1047 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 1047 ave 1047 max 1047 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6643 ave 6643 max 6643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90027 ave 90027 max 90027 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 180054 ave 180054 max 180054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 180054 Ave neighs/atom = 171.971 Neighbor list builds = 0 Dangerous builds = 0 1047 -3696.74990053811 eV 2.29572372428167 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00